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NCID-ZINC01855667

 MMsINC code: MMs02371919
Type: Neutral
Formula: C29H34O2
SMILES:   O(C(=O)c1c2CC3(Cc4c(C3)cc3c(CCCC3)c4CC)Cc2cc2c1CCCC2)C
InChI:   InChI=1/C29H34O2/c1-3-22-23-10-6-4-8-18(23)12-20-14-29(16-25(20)22)15-21-13-19-9-5-7-11-24(19)27(26(21)17-29)28(30)31-2/h12-13H,3-11,14-17H2,1-2H3/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.589 g/mol  logS: -10.2585  SlogP: 5.67673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105656  Sterimol/B1: 2.44089  Sterimol/B2: 2.51642  Sterimol/B3: 7.08274
  Sterimol/B4: 8.1714  Sterimol/L: 18.7191 
 
 Surface and Volume Properties
  Accessible surface: 709.451  Positive charged surface: 524.822  Negative charged surface: 184.629  Volume: 432.5
  Hydrophobic surface: 657.301  Hydrophilic surface: 52.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.